CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107829_p0 (8372)

Formula C₁₉H₂₂Br₂N₂O

MW 454.2

InChIKey PYALTOQQRPEMLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.6414

PSA 24.5

MR 112.636

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.96208

PM7_Total_Energy_ev -3741.60838

PM7_Electronic_Energy_ev -30083.62727

PM7_Dipole_Debye 2.694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -0.513

PM7_COSMO_Area_square_ang 387.66

PM7_COSMO_Volue_cubic_ang 453.78

PM7_Electron_Affinity_ev 0.513

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -4.6045

PM7_Electronigativity_ev 4.6045

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 2.590910454601002

OPENEYE_Name 1-[(1~{R})-2-[(3,5-dibromophenyl)methoxy]-1-phenyl-ethyl]piperazine

SMILES c1ccc(cc1)C(COCc2cc(cc(c2)Br)Br)N3CCNCC3

Canonical_SMILES Brc1cc(COC[C@@H](c2ccccc2)N2CCNCC2)cc(c1)Br

InChI 1/C19H22Br2N2O/c20-17-10-15(11-18(21)12-17)13-24-14-19(16-4-2-1-3-5-16)23-8-6-22-7-9-23/h1-5,10-12,19,22H,6-9,13-14H2

InChI_3D 1S/C19H22Br2N2O/c20-17-10-15(11-18(21)12-17)13-24-14-19(16-4-2-1-3-5-16)23-8-6-22-7-9-23/h1-5,10-12,19,22H,6-9,13-14H2/t19-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,13,14,15,16,6,7,8,17,18,10,9,11,12,19,23,24,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(20,21)/rA:46cCCCCCCCCCCCCCCCCCCCNNOBrBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s13;s14;s10;;s9s18;s13s14;s15s16s19;s17s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;5.3687,2.3973,0;5.3713,4.1324,0;6.8726,3.2627,0;.8674,5.0126,0;4.8674,3.2626,0;6.3687,2.3929,0;6.3764,4.1369,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.8674,3.2626,0;1.8674,3.2626,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;2.8674,3.2626,0;6.8662,1.5254,0;6.8777,5.0022,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;5.118,1.9646,0;5.1206,4.565,0;7.3726,3.2605,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.8674,2.7626,0;3.8674,3.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;.3674,3.2626,0;.8674,-.9976,0;

Duplicates CHEMBL107829_p0;CHEMBL108667_p0;CHEMBL136213_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107829_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107829_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107829_p0.sdf

Formula	C₁₉H₂₂Br₂N₂O
MW	454.2
InChIKey	PYALTOQQRPEMLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.6414
PSA	24.5
MR	112.636
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.96208
PM7_Total_Energy_ev	-3741.60838
PM7_Electronic_Energy_ev	-30083.62727
PM7_Dipole_Debye	2.694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-0.513
PM7_COSMO_Area_square_ang	387.66
PM7_COSMO_Volue_cubic_ang	453.78
PM7_Electron_Affinity_ev	0.513
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-4.6045
PM7_Electronigativity_ev	4.6045
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	2.590910454601002
OPENEYE_Name	1-[(1~{R})-2-[(3,5-dibromophenyl)methoxy]-1-phenyl-ethyl]piperazine
SMILES	c1ccc(cc1)C(COCc2cc(cc(c2)Br)Br)N3CCNCC3
Canonical_SMILES	Brc1cc(COC[C@@H](c2ccccc2)N2CCNCC2)cc(c1)Br
InChI	1/C19H22Br2N2O/c20-17-10-15(11-18(21)12-17)13-24-14-19(16-4-2-1-3-5-16)23-8-6-22-7-9-23/h1-5,10-12,19,22H,6-9,13-14H2
InChI_3D	1S/C19H22Br2N2O/c20-17-10-15(11-18(21)12-17)13-24-14-19(16-4-2-1-3-5-16)23-8-6-22-7-9-23/h1-5,10-12,19,22H,6-9,13-14H2/t19-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,13,14,15,16,6,7,8,17,18,10,9,11,12,19,23,24,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(20,21)/rA:46cCCCCCCCCCCCCCCCCCCCNNOBrBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s13;s14;s10;;s9s18;s13s14;s15s16s19;s17s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;5.3687,2.3973,0;5.3713,4.1324,0;6.8726,3.2627,0;.8674,5.0126,0;4.8674,3.2626,0;6.3687,2.3929,0;6.3764,4.1369,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.8674,3.2626,0;1.8674,3.2626,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;2.8674,3.2626,0;6.8662,1.5254,0;6.8777,5.0022,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;5.118,1.9646,0;5.1206,4.565,0;7.3726,3.2605,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.8674,2.7626,0;3.8674,3.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;.3674,3.2626,0;.8674,-.9976,0;
Duplicates	CHEMBL107829_p0;CHEMBL108667_p0;CHEMBL136213_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107829_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107829_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107829_p0.sdf